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Title: A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study

Abstract

Grand Canonical Monte Carlo (GCMC) simulations were carried out to study the equilibrium adsorption concentration of methanol and water in all-silica zeolite BEA over the wide temperature and pressure ranges. For both water and methanol, their adsorptive capacity increases with increasing pressure and decreasing temperature. The onset of methanol adsorption occurs at much lower pressures than water adsorption at all temperatures. Our GCMC simulation results also indicate that the adsorption isotherms of methanol exhibit a gradual change with pressure while water adsorption shows a sharp first-order phase transition at low temperatures. To explore the effects of Si/Al ratio on adsorption, a series of GCMC simulations of water and methanol adsorption in zeolites HBEA with Si/Al=7, 15, 31, 63 were performed. As the Si/Al ratio decreases, the onsets of both water and methanol adsorption dramatically shift to lower pressures. The type V isotherm obtained for water adsorption in hydrophobic BEA progressively changes to type I isotherm with decreasing Si/Al ratio in hydrophilic HBEA. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1159314
Report Number(s):
PNNL-SA-92554
47800; KC0302010
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Molecular Simulation, 40(14):1113-1124
Additional Journal Information:
Journal Name: Molecular Simulation, 40(14):1113-1124
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Nguyen, Van T., Nguyen, Phuong T., Dang, Liem X., Mei, Donghai, Wick, Collin D., and Do, Duong D. A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study. United States: N. p., 2014. Web. doi:10.1080/08927022.2013.848280.
Nguyen, Van T., Nguyen, Phuong T., Dang, Liem X., Mei, Donghai, Wick, Collin D., & Do, Duong D. A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study. United States. doi:10.1080/08927022.2013.848280.
Nguyen, Van T., Nguyen, Phuong T., Dang, Liem X., Mei, Donghai, Wick, Collin D., and Do, Duong D. Mon . "A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study". United States. doi:10.1080/08927022.2013.848280.
@article{osti_1159314,
title = {A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study},
author = {Nguyen, Van T. and Nguyen, Phuong T. and Dang, Liem X. and Mei, Donghai and Wick, Collin D. and Do, Duong D.},
abstractNote = {Grand Canonical Monte Carlo (GCMC) simulations were carried out to study the equilibrium adsorption concentration of methanol and water in all-silica zeolite BEA over the wide temperature and pressure ranges. For both water and methanol, their adsorptive capacity increases with increasing pressure and decreasing temperature. The onset of methanol adsorption occurs at much lower pressures than water adsorption at all temperatures. Our GCMC simulation results also indicate that the adsorption isotherms of methanol exhibit a gradual change with pressure while water adsorption shows a sharp first-order phase transition at low temperatures. To explore the effects of Si/Al ratio on adsorption, a series of GCMC simulations of water and methanol adsorption in zeolites HBEA with Si/Al=7, 15, 31, 63 were performed. As the Si/Al ratio decreases, the onsets of both water and methanol adsorption dramatically shift to lower pressures. The type V isotherm obtained for water adsorption in hydrophobic BEA progressively changes to type I isotherm with decreasing Si/Al ratio in hydrophilic HBEA. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.},
doi = {10.1080/08927022.2013.848280},
journal = {Molecular Simulation, 40(14):1113-1124},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}